CAS
947532-56-1 Purity
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947532-56-1 Purity
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3-(Trifluoromethylthio)-benzeneboronic acid
CAS
947533-13-3
Catalog Number
ACM947533133
Category
Other Products
Molecular Weight
221.9925496
Molecular Formula
C7H6BF3O2S
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Specification
Synonyms
3-(trifluoromethylthio)-benzeneboronic acid
What is the molecular formula of the compound?
The molecular formula is C7H6BF3O2S.
What is the IUPAC name of the compound?
The IUPAC name is [3-(trifluoromethylsulfanyl)phenyl]boronic acid.
What is the InChI of the compound?
The InChI is InChI=1S/C7H6BF3O2S/c9-7(10,11)14-6-3-1-2-5(4-6)8(12)13/h1-4,12-13H.
What is the InChIKey of the compound?
The InChIKey is IBWJIDZQUVCSRA-UHFFFAOYSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES is B(C1=CC(=CC=C1)SC(F)(F)F)(O)O.
What is the molecular weight of the compound?
The molecular weight is 222.00 g/mol.
How many hydrogen bond donor counts does the compound have?
The compound has 2 hydrogen bond donor counts.
How many hydrogen bond acceptor counts does the compound have?
The compound has 6 hydrogen bond acceptor counts.
How many rotatable bond counts does the compound have?
The compound has 2 rotatable bond counts.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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